Gaussian 09 GINC-KIMIK2075 CBGUSER 000078288 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 162.07919999999996 0 1 AuxInfo=1/0/N:7,8,9,11,12,10,6,5,3,4,2,1/E:(1,2,3)/CRV:5.3,6.3,10.1,11.1/rA:25OO1OO1NCCCCC3CC3HHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s1s2s5;s5;s3s4s11;s7;s7;s7;s8;s8;s8;s9;s9;s9;s5;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24813.inp" -scrdir="/scratch/" chk=000078288.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 6 10 10 12 25 12 10 11 22 7 8 9 13 14 15 16 17 18 19 20 21 12 23 24 1.4281 1.3683 1.2266 1.3533 0.981 1.225 1.379 1.4447 1.0154 1.5281 1.5271 1.5279 1.0929 1.0962 1.0966 1.0962 1.0961 1.0948 1.0927 1.0966 1.0964 1.507 1.094 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 12 10 10 11 1 1 1 7 7 8 6 6 6 13 13 14 6 6 6 16 16 17 6 6 6 19 19 20 1 1 2 5 5 5 12 12 23 3 3 4 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 10 25 11 22 22 7 8 9 8 9 9 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 5 5 12 23 24 23 24 24 4 11 11 115.9957 111.9952 123.7068 118.0601 118.2262 108.5496 107.5369 108.5756 110.596 110.8863 110.5901 114.6226 111.006 110.3783 107.1798 105.511 107.7815 110.7531 110.7502 111.8946 106.3929 108.4198 108.4338 114.6284 110.4091 110.9272 105.6397 107.0739 107.809 124.4392 109.82 125.7408 112.9185 109.1027 107.2647 108.5437 108.6879 110.3158 123.2045 113.5673 123.2282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 10 10 10 6 6 25 25 11 11 22 22 10 10 10 22 22 22 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 5 5 23 23 24 24 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 6 6 6 10 10 12 12 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 7 8 9 2 5 4 11 1 2 1 2 12 23 24 12 23 24 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 3 4 3 4 3 4 60.0122 179.6936 -60.6175 -0.0169 179.9979 0.0464 179.9853 179.9937 0.0087 -0.9761 179.0389 90.006 -30.7803 -150.2788 -89.0227 150.191 30.6926 -77.1109 44.4921 163.9382 165.1379 -73.2591 46.187 42.078 163.681 -76.8729 58.8671 -58.9276 179.9618 177.2372 59.4425 -61.6681 -59.5311 -177.3258 61.5636 76.0517 -164.8046 -45.3548 -43.1215 76.0223 -164.5279 -166.1848 -47.041 72.4088 0.553 -179.5081 121.6571 -58.404 -118.3395 61.5994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 125 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24601 LenC2= 4524 LenP2D= 15459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.23D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00240 0.00311 0.00369 0.00402 0.00769 0.01751 0.01979 0.02288 0.02700 0.03947 0.04014 0.05438 0.05576 0.05609 0.05670 0.05709 0.05756 0.05902 0.06273 0.06582 0.07445 0.08061 0.11103 0.14767 0.15156 0.15718 0.15953 0.16004 0.16006 0.16042 0.16095 0.16138 0.16180 0.16532 0.16631 0.16880 0.18258 0.19829 0.23443 0.24510 0.25185 0.26112 0.27269 0.28274 0.29351 0.29968 0.31550 0.33897 0.34077 0.34102 0.34110 0.34120 0.34174 0.34248 0.34412 0.34672 0.34719 0.35143 0.37653 0.38647 0.40837 0.45254 0.50936 0.51699 0.52289 0.54145 0.91478 0.94377 RFO step: Lambda=-1.08414297D-07. 1 2 3 0.00145229 0.00000334 0.00000000 0.00000323 0.00000283 0.00000283 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.87937 2.64463 2.38582 2.65253 1.87948 2.35587 2.60686 2.75525 1.92839 2.91380 2.90734 2.91375 2.08115 2.08731 2.08905 2.08564 2.08563 2.08753 2.08107 2.08910 2.08738 2.86755 2.09383 2.09497 2.09591 1.91653 2.09468 2.10152 2.08699 1.90900 1.77711 1.90942 1.94695 1.96485 1.94689 1.93592 1.92688 1.90986 1.90362 1.89848 1.88823 1.93021 1.93061 1.91763 1.89285 1.89591 1.89583 1.93569 1.91019 1.92724 1.89838 1.90378 1.88767 2.21671 1.90215 2.16432 1.97768 1.94188 1.94527 1.87991 1.87652 1.83532 2.13981 1.95896 2.18441 1.08141 -3.14004 -1.07820 -0.00227 3.13919 0.00122 3.13986 3.14075 -0.00096 -0.00409 3.13738 3.11487 0.99355 -1.04890 -0.02350 -2.14482 2.09592 -1.15857 0.95366 3.03001 -3.11095 -0.99872 1.07763 0.96801 3.08024 -1.12659 1.04489 -1.05251 3.13771 3.07924 0.98184 -1.11113 -0.98992 -3.08731 1.10290 1.15393 -3.03469 -0.95858 -0.97241 1.12215 -3.08493 3.10652 -1.08211 0.99400 0.01291 -3.13173 2.16862 -0.97601 -2.14466 0.99389 -0.00007 0.00008 -0.00007 0.00006 0.00000 -0.00006 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00003 -0.00004 -0.00002 0.00000 -0.00007 0.00005 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00005 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00018 0.00007 -0.00007 0.00000 0.00001 0.00000 0.00009 -0.00008 0.00000 0.00002 -0.00001 0.00010 0.00000 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00017 0.00019 -0.00024 -0.00003 -0.00006 -0.00004 -0.00010 0.00009 0.00007 0.00002 0.00000 -0.00004 -0.00001 -0.00003 0.00004 -0.00007 -0.00007 0.00007 -0.00006 0.00010 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00006 0.00003 -0.00006 -0.00001 -0.00002 -0.00006 -0.00003 0.00009 0.00029 -0.00002 -0.00048 -0.00057 0.00059 0.00020 0.00000 -0.00007 0.00004 0.00055 0.00054 0.00052 0.00011 0.00019 0.00005 0.00103 0.00172 0.00180 -0.00037 -0.00030 0.00104 0.00160 0.00168 0.00314 0.00370 0.00377 0.00009 0.00015 0.00019 0.00004 0.00011 0.00014 0.00013 0.00019 0.00023 -0.00070 -0.00072 -0.00074 -0.00063 -0.00064 -0.00067 -0.00070 -0.00072 -0.00074 0.00009 0.00005 0.00009 0.00001 -0.00002 0.00001 0.00011 0.00007 0.00011 -0.00401 -0.00300 -0.00426 -0.00325 -0.00402 -0.00301 -0.00016 0.00012 -0.00005 0.00007 0.00001 -0.00005 -0.00004 0.00008 -0.00004 0.00001 0.00002 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00006 0.00001 -0.00003 0.00002 -0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00007 0.00013 -0.00003 -0.00009 -0.00006 0.00001 -0.00003 0.00003 -0.00004 0.00003 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00007 -0.00003 0.00000 0.00004 0.00003 0.00002 -0.00011 0.00009 0.00001 0.00010 -0.00019 0.00000 -0.00002 0.00011 0.00002 -0.00002 0.00000 -0.00006 -0.00006 -0.00004 -0.00027 -0.00035 -0.00007 -0.00016 0.00016 0.00007 0.00032 0.00024 0.00043 0.00036 0.00028 0.00027 0.00019 0.00011 -0.00002 -0.00009 -0.00009 -0.00009 -0.00016 -0.00015 0.00008 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00005 -0.00017 -0.00016 -0.00014 -0.00005 -0.00008 -0.00010 -0.00008 -0.00011 -0.00013 0.00007 0.00004 0.00002 0.00019 0.00009 0.00032 0.00023 0.00044 0.00034 -0.00034 0.00019 -0.00011 0.00008 0.00001 -0.00005 0.00005 0.00000 -0.00003 0.00003 0.00001 0.00008 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00023 0.00020 -0.00027 0.00000 -0.00009 -0.00004 -0.00011 0.00014 0.00006 0.00010 0.00013 -0.00007 -0.00010 -0.00009 0.00005 -0.00010 -0.00003 0.00003 -0.00004 0.00010 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00002 -0.00004 -0.00014 0.00018 0.00030 0.00008 -0.00067 -0.00058 0.00058 0.00030 0.00003 -0.00008 0.00005 0.00049 0.00048 0.00048 -0.00016 -0.00016 -0.00002 0.00087 0.00188 0.00188 -0.00006 -0.00006 0.00148 0.00196 0.00195 0.00341 0.00388 0.00388 0.00007 0.00006 0.00010 -0.00004 -0.00005 -0.00001 0.00021 0.00020 0.00025 -0.00071 -0.00071 -0.00072 -0.00061 -0.00062 -0.00062 -0.00087 -0.00088 -0.00088 0.00004 -0.00003 -0.00001 -0.00007 -0.00014 -0.00011 0.00018 0.00011 0.00013 -0.00382 -0.00291 -0.00394 -0.00302 -0.00359 -0.00267 2.87902 2.64482 2.38571 2.65261 1.87950 2.35581 2.60691 2.75525 1.92835 2.91384 2.90736 2.91382 2.08118 2.08730 2.08903 2.08565 2.08564 2.08753 2.08108 2.08910 2.08738 2.86778 2.09403 2.09471 2.09591 1.91644 2.09464 2.10141 2.08713 1.90907 1.77720 1.90955 1.94688 1.96476 1.94680 1.93597 1.92678 1.90982 1.90365 1.89844 1.88833 1.93023 1.93060 1.91764 1.89285 1.89590 1.89584 1.93570 1.91019 1.92725 1.89833 1.90381 1.88769 2.21668 1.90201 2.16450 1.97798 1.94196 1.94460 1.87934 1.87710 1.83562 2.13984 1.95888 2.18446 1.08189 -3.13956 -1.07771 -0.00243 3.13903 0.00121 3.14073 -3.14055 0.00092 -0.00415 3.13732 3.11636 0.99551 -1.04695 -0.02009 -2.14094 2.09979 -1.15850 0.95372 3.03012 -3.11100 -0.99877 1.07762 0.96822 3.08045 -1.12634 1.04418 -1.05322 3.13699 3.07862 0.98122 -1.11175 -0.99079 -3.08819 1.10202 1.15397 -3.03472 -0.95859 -0.97248 1.12201 -3.08505 3.10670 -1.08200 0.99413 0.00909 -3.13463 2.16468 -0.97904 -2.14824 0.99122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000021 0.009197 0.001452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.844150e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 6 10 10 12 25 12 10 11 22 7 8 9 13 14 15 16 17 18 19 20 21 12 23 24 1.5237 1.3995 1.2625 1.4037 0.9946 1.2467 1.3795 1.458 1.0205 1.5419 1.5385 1.5419 1.1013 1.1046 1.1055 1.1037 1.1037 1.1047 1.1013 1.1055 1.1046 1.5174 1.108 1.1086 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 12 10 10 11 1 1 1 7 7 8 6 6 6 13 13 14 6 6 6 16 16 17 6 6 6 19 19 20 1 1 2 5 5 5 12 12 23 3 3 4 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 10 10 10 6 6 25 25 11 11 22 22 10 10 10 22 22 22 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 5 5 23 23 24 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 6 6 6 10 10 12 12 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 7 8 9 2 5 4 11 1 2 1 2 12 23 24 12 23 24 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 3 4 3 4 3 61.96 -179.9111 -61.7762 -0.1303 179.8624 0.0701 179.9009 -180.0481 -0.0552 -0.2345 179.7584 178.469 56.926 -60.0977 -1.3462 -122.8891 120.0871 -66.3813 54.6405 173.6069 -178.2445 -57.2226 61.7437 55.4631 176.4849 -64.5488 59.8677 -60.3044 179.7773 176.4273 56.2553 -63.6631 -56.718 -176.89 63.1916 66.1156 -173.8749 -54.9228 -55.7153 64.2942 -176.7537 177.9903 -62.0001 56.9519 0.7397 -179.4348 124.2529 -55.9215 -122.8799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 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3.784620 2.548821 3.127277 1.790885 0.000000 3.370153 5.114155 7.722526 9.287618 5.627582 2.177774 2.822499 1.104673 2.818526 4.631749 7.006069 8.070343 3.830869 3.165584 2.624859 1.793676 1.793620 0.000000 2.808052 2.443940 6.648097 7.352134 4.118568 2.191363 2.796492 3.506875 1.101256 2.841887 4.964649 6.356842 2.573969 3.798949 3.182642 3.785516 4.351670 3.828847 0.000000 3.459601 4.020745 7.819151 8.855830 5.371243 2.175897 2.843571 2.803465 1.105505 4.110450 6.458297 7.766642 3.176816 3.854766 2.677664 3.136080 3.821432 2.622990 1.793976 0.000000 2.710899 3.568036 6.523868 7.666592 4.318635 2.187733 3.519737 2.777720 1.104595 3.325037 5.423598 6.570635 3.799250 4.353294 3.855087 2.550220 3.781561 3.156531 1.796698 1.789772 0.000000 2.392713 3.237761 2.183938 3.858451 1.020459 3.916376 4.665735 4.485533 4.661512 2.090307 2.153105 2.611838 4.712682 4.555078 5.721306 4.375687 4.385454 5.572910 4.705050 5.718171 4.551256 0.000000 4.034416 2.802329 3.168244 2.750356 2.127236 5.223948 5.714103 6.371721 5.309384 2.765643 1.108008 2.133845 5.196478 5.949200 6.728788 6.352264 6.597349 7.306209 4.743037 6.372017 5.279495 2.904339 0.000000 4.048605 2.845826 3.157978 2.753311 2.130098 5.247367 5.335475 6.385894 5.747491 2.789890 1.108613 2.131738 4.780235 5.291275 6.401465 6.603821 6.362576 7.325300 5.234664 6.762280 5.983157 2.893781 1.760399 0.000000 5.526953 5.856339 0.994580 2.415135 3.620384 7.050383 7.721528 7.501255 7.694830 4.995255 3.291863 1.976276 7.653977 7.478589 8.801724 7.240066 7.267020 8.604606 7.623173 8.777795 7.435533 3.134627 3.951137 3.941544 0.000000 2.2783710 0.3634882 0.3383150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24601 LenC2= 4428 LenP2D= 15008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.14D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.052668211195 -628.948419926422 0.104248284773 -629.285435307058 -0.337015380636 -629.204550298087 0.080885008970 -629.404044885725 -0.199494587638 -629.437717872328 -0.033672986602 -629.439240499741 -0.001522627414 -629.439612454628 -0.000371954887 -629.439630830918 -0.000018376290 -629.439632690387 -0.000001859469 -629.439541492727 0.000091197661 -629.439541703433 -0.000000210707 -629.439541618350 0.000000085084 -629.439541740476 -0.000000122126 -629.439541746675 -0.000000006199 -629.439541746727 -0.000000000052 -629.439541746766 -0.000000000039 -629.439541746763 0.000000000003 -629.439541747 18 6.274278632009e+02 -2.992289251084e+03 9.766529785559e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.98441778e-01 4.28128946e-01 1.00256457e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015626758 0.004206631 0.038980764 0.015243845 -0.013955906 -0.044256557 -0.022598097 0.018947473 0.008170681 0.039816541 -0.005031345 -0.013871183 -0.007470684 -0.006591048 0.010596444 -0.028020811 0.000897294 -0.029737406 -0.014009140 -0.011708684 -0.007357248 0.005021273 0.001022477 0.010609912 -0.007073101 0.013400953 -0.012225780 0.019132991 0.003327711 0.028582025 -0.017978544 0.005346793 0.003928560 -0.007148974 -0.011769853 0.002173347 0.005984126 0.002734406 -0.001640167 -0.001089493 -0.003531462 0.006098091 -0.007431133 0.000929299 0.001394505 0.001713766 0.006289450 0.000898699 -0.001340261 -0.005580603 0.003411346 -0.002645603 -0.000314508 -0.004564456 0.003979685 -0.005774696 0.000065598 -0.006873262 0.002889989 0.000748643 0.001091152 0.005394277 0.004154164 -0.003263435 0.003245592 0.002256196 0.003228417 -0.004821067 -0.004215613 0.007986990 -0.006299830 0.000518934 0.008116992 0.006746658 -0.004719500 0.044256557 0.012747961 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -629.459433792942 -629.459946693422 -0.000512900480 -629.459949711883 -0.000003018461 -629.459950292126 -0.000000580243 -629.460094479183 -0.000144187057 -629.460094465714 0.000000013469 -629.460094590818 -0.000000125104 -629.460094664733 -0.000000073915 -629.460094667211 -0.000000002478 -629.460094667310 -0.000000000098 -629.460094667328 -0.000000000018 -629.460094667339 -0.000000000010 -629.460094667 12 6.265835523792e+02 -2.930343951129e+03 9.461483213413e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834903 -18.788561 -18.786773 -18.739161 -14.030054 -10.061797 -10.040732 -9.971813 -9.966877 -9.887686 -9.882122 -9.882107 -1.039277 -0.995632 -0.959744 -0.918264 -0.857027 -0.736872 -0.695078 -0.624433 -0.622268 -0.589801 -0.564752 -0.520966 -0.476639 -0.452188 -0.445240 -0.428418 -0.414481 -0.408457 -0.400768 -0.389373 -0.380788 -0.364587 -0.362794 -0.354505 -0.342112 -0.335734 -0.320037 -0.304361 -0.304296 -0.297961 -0.288448 -0.254961 -0.241827 -0.221291 -0.218846 -0.069675 -0.004448 0.016330 0.048501 0.082081 0.088109 0.093168 0.110869 0.123619 0.124132 0.125930 0.140555 0.156719 0.160266 0.162121 0.172794 0.175591 0.182957 0.184924 0.193169 0.204607 0.206725 0.230042 0.242922 0.253788 0.267369 0.270927 0.275151 0.279802 0.287404 0.297865 0.313002 0.327398 0.337684 0.348204 0.371419 0.372249 0.376039 0.385003 0.399483 0.431696 0.439656 0.457834 0.480815 0.494077 0.505813 0.523336 0.564705 0.566105 0.583009 0.602096 0.626743 0.649077 0.713456 0.741176 0.751589 0.800513 0.809195 0.818083 0.830569 0.850422 0.873520 0.877952 0.896857 0.917200 0.949795 0.955006 0.989971 1.017665 1.052938 1.054154 1.075253 1.117805 1.137459 1.140935 1.160440 1.174195 1.191498 1.234405 1.250322 1.271567 1.366793 1.422896 1.564043 1.650041 1.680642 1.780180 22.342441 22.388215 22.490871 22.559792 22.627582 22.632331 22.645456 31.489481 41.421991 41.505061 41.546383 41.558954 29.116394 29.115988 29.117014 29.117633 22.045232 15.957747 15.959432 15.962935 15.957172 15.955597 15.955469 15.956091 2.510289 2.397500 2.853537 2.723565 2.055854 1.523138 1.754771 1.362429 1.345927 1.828525 1.790109 1.658311 1.716640 1.170553 1.661167 2.375574 1.655429 1.324119 1.269463 1.324238 1.681622 1.414843 2.194925 1.718129 1.230153 1.185910 1.078722 1.346937 1.524104 2.330771 1.901838 2.471753 2.321806 1.944169 2.428253 2.285615 2.375185 1.629385 2.335051 1.458738 1.313386 1.455444 1.441656 1.219179 1.121914 1.829279 1.995056 1.737100 1.006757 1.099184 0.862019 1.046354 1.563734 1.634829 1.643288 1.254247 1.311894 1.881082 1.467173 1.165500 1.732944 2.282944 1.309938 1.222830 1.098022 2.219586 1.167947 1.123501 2.182097 1.898759 2.051443 1.036347 2.373260 2.418138 2.462343 1.414390 2.698142 3.268633 2.366989 2.771403 1.953454 2.248668 2.387859 2.414211 2.553694 2.397378 2.360180 2.572811 2.773588 2.635076 2.425471 2.646898 3.041727 2.643615 2.966004 2.769809 2.948373 2.784146 2.917382 2.828098 3.147470 3.051912 2.884608 2.874082 2.674784 2.622227 2.600115 2.779826 2.587360 2.811002 2.801526 2.628837 2.815835 2.946678 2.549511 2.727774 3.172433 3.785151 4.833504 5.167700 5.143536 5.350401 57.401722 57.399528 57.417741 57.386730 57.398717 57.368524 57.397461 80.073797 105.854130 105.843509 105.843523 105.845885 6.265835523792D+02 PT2651.400S 2017-06-13T12:09:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N C C C C C C C H H H H H H H H H H H H H -0.294653 -0.277988 -0.384570 -0.224992 -0.369038 0.367406 -0.760577 -0.734203 -0.758200 0.338948 -0.470659 0.206712 0.280925 0.221381 0.214128 0.226673 0.225924 0.214729 0.280606 0.213077 0.223972 0.326887 0.290172 0.257000 0.386340 0.00000 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13238 0.85932 0.94496 0.90732 0.97324 1.24289 1.20344 0.19163 0.45254 0.42188 1.13250 0.85921 0.96973 0.85945 1.29074 1.06071 1.03610 0.45047 0.36201 0.28741 1.13235 0.85942 0.95250 0.88232 1.17316 1.18771 1.08890 0.40721 0.43428 0.32437 1.13255 0.85913 0.97968 0.85315 1.07532 1.09683 1.19942 0.21989 0.38609 0.41619 1.15906 0.83126 0.81812 0.70192 0.93441 1.14366 1.06012 0.09079 0.38960 0.27423 1.17462 0.81395 0.75673 0.44126 0.65580 0.90773 0.89141 0.01915 0.00376 -0.00035 1.17423 0.81430 0.72491 0.69940 0.92350 0.85907 0.93713 0.21055 0.12791 0.23939 1.17425 0.81424 0.72712 0.69638 0.90550 0.91260 0.89508 0.19001 0.20848 0.17909 1.17423 0.81430 0.72489 0.69949 0.92716 0.91794 0.87464 0.21435 0.21211 0.15163 1.17452 0.81435 0.80148 0.12958 0.83492 0.80166 0.83272 0.03381 0.13340 0.10610 1.17424 0.81431 0.73645 0.63143 0.78407 0.95473 0.93379 0.03104 0.18825 0.15440 1.17469 0.81397 0.81204 0.23317 0.90655 0.73791 0.77589 0.09280 0.14661 0.11839 0.50640 0.22398 0.50936 0.27173 0.50893 0.28230 0.50959 0.26308 0.50963 0.26318 0.50893 0.28692 0.50639 0.22377 0.50891 0.28222 0.50936 0.27180 0.48012 0.15245 0.50243 0.22047 0.50266 0.22216 0.46884 0.13758 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N C C C C C C C H H H H H H H H H H H H H -0.329596 -0.308341 -0.442248 -0.218251 -0.403179 0.335941 -0.710383 -0.702754 -0.710721 0.337480 -0.402712 0.187972 0.269621 0.218908 0.208767 0.227329 0.227190 0.204148 0.269834 0.208870 0.218843 0.367428 0.277100 0.275177 0.393578 0.00000 -4.80842543e-01 6.85608590e-01 9.67936295e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2222 1.7426 2.4602 3.2532 -70.9452 -71.4551 -70.8452 4.4707 6.7584 -0.7443 0.1367 -0.3733 0.2366 4.4707 6.7584 -0.7443 -72.5187 2.9731 11.5381 14.1619 25.7850 24.3609 28.5720 10.1379 4.1616 11.3055 -3676.3637 -320.0258 -425.5442 152.6748 -15.5966 17.2343 -49.4803 -126.3318 -42.3538 -588.1723 -538.2186 -125.8616 29.4326 -43.4073 36.3315 0 -629.4600947 3.841E-9 3.802E-5 0.1016077,-0.2775509,0.1759432,3.3238873,5.0246842,-0.5533344 C01 [X(C7H13N1O4)] -0.4808425 0.6856086 0.9679363 @ -0.000127117 0.000019842 0.000029518 0.000012947 0.000031667 0.000057132 -0.000012757 0.000039470 0.000051888 -0.000057035 0.000018753 0.000003093 -0.000065586 0.000007131 0.000077572 0.000097082 0.000032971 0.000031402 -0.000014535 -0.000009872 0.000004262 -0.000006344 -0.000002735 -0.000008039 -0.000000517 0.000007799 -0.000002993 0.000094386 -0.000071225 -0.000116561 -0.000041295 -0.000066002 -0.000069968 0.000093821 -0.000026367 -0.000025528 0.000003741 -0.000008482 -0.000009779 0.000009510 0.000002636 -0.000005308 0.000002035 0.000003980 -0.000012448 -0.000001651 -0.000003998 0.000009262 -0.000001902 -0.000015154 0.000001009 -0.000001308 -0.000003215 -0.000001821 -0.000004585 -0.000001048 -0.000002271 -0.000004997 -0.000004903 -0.000003869 -0.000004300 -0.000002451 0.000010800 0.000010560 -0.000014764 0.000002789 0.000050825 0.000025924 -0.000017565 -0.000031432 0.000038950 -0.000002317 0.000000455 0.000001090 -0.000000260 162.07919999999996 AuxInfo=1/0/N:7,8,9,11,12,10,6,5,3,4,2,1/E:(1,2,3)/CRV:5.3,6.3,10.1,11.1/rA:25OO1OO1NCCCCC3CC3HHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s1s2s5;s5;s3s4s11;s7;s7;s7;s8;s8;s8;s9;s9;s9;s5;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000078288 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.07919999999996 0 1 AuxInfo=1/0/N:7,8,9,11,12,10,6,5,3,4,2,1/E:(1,2,3)/CRV:5.3,6.3,10.1,11.1/rA:25OO1OO1NCCCCC3CC3HHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s1s2s5;s5;s3s4s11;s7;s7;s7;s8;s8;s8;s9;s9;s9;s5;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25911.inp" -scrdir="/scratch/" chk=000078288-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000054 0.066691 0.021870 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.598165e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 728.1519679931 146 340 146 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:7,8,9,11,12,10,6,5,3,4,2,1/E:(1,2,3)/CRV:5.3,6.3,10.1,11.1/rA:25OO1OO1NCCCCC3CC3HHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s1s2s5;s5;s3s4s11;s7;s7;s7;s8;s8;s8;s9;s9;s9;s5;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.383186 0.000000 4.570925 4.878023 0.000000 5.930919 5.243542 2.325971 0.000000 2.262228 2.333476 2.626083 3.670178 0.000000 1.523694 2.939695 6.093638 7.356320 3.701686 0.000000 2.501642 3.088875 6.755776 7.784611 4.296196 1.541919 0.000000 2.376772 4.387629 6.624389 8.240204 4.601342 1.538501 2.547033 0.000000 2.501986 3.088023 6.734622 7.763826 4.293929 1.541889 2.565256 2.546955 0.000000 1.399479 1.262523 4.000748 4.882285 1.379492 2.533411 3.068649 3.719513 3.067487 0.000000 3.641610 2.823232 2.425953 2.456714 1.458017 4.976744 5.385232 6.012515 5.382900 2.457869 0.000000 4.730299 4.321931 1.403659 1.246671 2.485879 6.187387 6.688307 7.012850 6.671110 3.775140 1.517441 0.000000 2.810078 2.447048 6.673299 7.377684 4.124294 2.191587 1.101299 3.507140 2.794820 2.846003 4.970516 6.378525 0.000000 2.707903 3.565297 6.557048 7.697764 4.318425 2.187467 1.104557 2.779591 3.519410 3.322990 5.423042 6.595887 1.796601 0.000000 3.458950 4.023526 7.837806 8.875487 5.373423 2.175652 1.105477 2.801149 2.845364 4.112169 6.461200 7.782447 1.794049 1.790077 0.000000 2.599413 4.741846 6.415116 8.154203 4.629409 2.186216 3.506744 1.103674 2.777240 3.939048 6.054271 6.922752 4.351527 3.780503 3.821280 0.000000 2.603662 4.744497 6.437559 8.174002 4.636402 2.186504 2.774088 1.103670 3.507058 3.943613 6.060907 6.940436 3.784620 2.548821 3.127277 1.790885 0.000000 3.370153 5.114156 7.722526 9.287618 5.627583 2.177775 2.822499 1.104674 2.818527 4.631749 7.006069 8.070343 3.830869 3.165584 2.624859 1.793676 1.793620 0.000000 2.808052 2.443941 6.648097 7.352134 4.118569 2.191364 2.796492 3.506875 1.101256 2.841888 4.964649 6.356842 2.573969 3.798950 3.182642 3.785517 4.351671 3.828848 0.000000 3.459601 4.020745 7.819151 8.855829 5.371243 2.175897 2.843571 2.803465 1.105504 4.110450 6.458297 7.766641 3.176815 3.854766 2.677664 3.136080 3.821433 2.622991 1.793976 0.000000 2.710899 3.568036 6.523869 7.666592 4.318635 2.187733 3.519737 2.777720 1.104595 3.325037 5.423598 6.570635 3.799249 4.353293 3.855086 2.550219 3.781561 3.156531 1.796698 1.789772 0.000000 2.392714 3.237762 2.183938 3.858451 1.020459 3.916376 4.665735 4.485533 4.661512 2.090306 2.153105 2.611838 4.712682 4.555078 5.721306 4.375687 4.385454 5.572911 4.705051 5.718172 4.551256 0.000000 4.034416 2.802329 3.168245 2.750356 2.127236 5.223948 5.714103 6.371722 5.309384 2.765643 1.108008 2.133845 5.196477 5.949200 6.728788 6.352264 6.597349 7.306210 4.743038 6.372017 5.279496 2.904339 0.000000 4.048605 2.845826 3.157978 2.753311 2.130098 5.247366 5.335475 6.385894 5.747492 2.789890 1.108613 2.131738 4.780235 5.291274 6.401465 6.603821 6.362575 7.325300 5.234664 6.762280 5.983157 2.893781 1.760399 0.000000 5.526954 5.856339 0.994580 2.415135 3.620384 7.050382 7.721528 7.501255 7.694830 4.995254 3.291863 1.976276 7.653977 7.478589 8.801723 7.240066 7.267019 8.604606 7.623173 8.777795 7.435533 3.134627 3.951137 3.941544 0.000000 C7H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:7,8,9,11,12,10,6,5,3,4,2,1/E:(1,2,3)/CRV:5.3,6.3,10.1,11.1/rA:25OO1OO1NCCCCC3CC3HHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;s1s2s5;s5;s3s4s11;s7;s7;s7;s8;s8;s8;s9;s9;s9;s5;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.2783705 0.3634882 0.3383150 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24601 LenC2= 4428 LenP2D= 15008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.14D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -629.081039020732 -628.916589736743 0.164449283989 -629.283671383185 -0.367081646442 -629.216115069453 0.067556313732 -629.428397955005 -0.212282885552 -629.457079126130 -0.028681171124 -629.459504627644 -0.002425501515 -629.459879168941 -0.000374541297 -629.459922728760 -0.000043559819 -629.460060624136 -0.000137895375 -629.460060525486 0.000000098649 -629.460060814818 -0.000000289332 -629.460060880539 -0.000000065721 -629.460060894432 -0.000000013893 -629.460060896552 -0.000000002120 -629.460060896693 -0.000000000141 -629.460060896709 -0.000000000016 -629.460060896720 -0.000000000011 -629.460060897 18 6.265837220220e+02 -2.930344234398e+03 9.461484834856e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 402653184 MDV= 344986095 LenX= 344986095 LenY= 344964338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178149. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.97D-15 1.28D-09 XBig12= 1.29D+02 5.27D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.97D-15 1.28D-09 XBig12= 8.26D+01 3.50D+00. 75 vectors produced by pass 2 Test12= 5.97D-15 1.28D-09 XBig12= 1.66D-01 1.04D-01. 75 vectors produced by pass 3 Test12= 5.97D-15 1.28D-09 XBig12= 1.29D-04 1.63D-03. 43 vectors produced by pass 4 Test12= 5.97D-15 1.28D-09 XBig12= 1.34D-08 1.39D-05. 6 vectors produced by pass 5 Test12= 5.97D-15 1.28D-09 XBig12= 1.85D-12 1.83D-07. 1 vectors produced by pass 6 Test12= 5.97D-15 1.28D-09 XBig12= 5.81D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 350 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.164 1.541 93.714 -0.012 -0.035 70.245 185.934 6.703 177.914 -0.093 -0.552 104.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT769.800S 2017-06-13T12:12:52.000+02:00 -18.83490 -18.78856 -18.78678 -18.73915 -14.03005 -10.06180 -10.04073 -9.97181 -9.96688 -9.88769 -9.88211 -9.88210 -1.03928 -0.99563 -0.95974 -0.91826 -0.85703 -0.73687 -0.69508 -0.62443 -0.62226 -0.58980 -0.56475 -0.52097 -0.47664 -0.45219 -0.44524 -0.42842 -0.41448 -0.40845 -0.40076 -0.38937 -0.38078 -0.36458 -0.36279 -0.35450 -0.34211 -0.33573 -0.32004 -0.30436 -0.30430 -0.29796 -0.28845 -0.25496 -0.24182 -0.22129 -0.21884 -0.06968 -0.00444 0.01633 0.04850 0.08208 0.08811 0.09316 0.11088 0.12362 0.12413 0.12593 0.14056 0.15673 0.16028 0.16213 0.17281 0.17559 0.18296 0.18492 0.19317 0.20460 0.20672 0.23005 0.24292 0.25377 0.26738 0.27093 0.27515 0.27981 0.28741 0.29786 0.31301 0.32740 0.33769 0.34821 0.37140 0.37225 0.37603 0.38500 0.39949 0.43168 0.43965 0.45783 0.48082 0.49407 0.50579 0.52343 0.56473 0.56611 0.58302 0.60210 0.62676 0.64909 0.71346 0.74118 0.75160 0.80051 0.80919 0.81809 0.83058 0.85043 0.87352 0.87796 0.89686 0.91720 0.94981 0.95501 0.98997 1.01766 1.05293 1.05415 1.07525 1.11780 1.13746 1.14093 1.16042 1.17419 1.19149 1.23440 1.25032 1.27157 1.36680 1.42286 1.56404 1.65004 1.68064 1.78018 22.34244 22.38822 22.49088 22.55979 22.62759 22.63233 22.64546 31.48948 41.42199 41.50506 41.54639 41.55896 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N C C C C C C C H H H H H H H H H H H H H -0.329606 -0.308390 -0.442248 -0.218245 -0.403192 0.335951 -0.710433 -0.702648 -0.710691 0.337573 -0.402679 0.187961 0.269641 0.218915 0.208751 0.227310 0.227175 0.204130 0.269823 0.208842 0.218813 0.367422 0.277079 0.275169 0.393577 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N C C C C C C C -0.329606 -0.308390 -0.048671 -0.218245 -0.035770 0.335951 -0.013126 -0.044033 -0.013213 0.337573 0.149569 0.187961 0.00000 3.60877541e-01 1.22809154e+00 -1.24356853e-02 1.29164440e+02 1.54055287e+00 9.37139940e+01 -1.20086219e-02 -3.52407071e-02 7.02447153e+01 -20.2070 -5.9915 -2.8731 -0.0003 0.0002 0.0006 12.2793 41.7591 65.7806 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8066 41.5571 65.7684 78.3385 102.0806 158.8039 177.3694 180.9222 237.9506 238.9305 252.8771 290.7948 304.5004 330.1852 401.1180 434.4779 436.0517 489.1639 532.2486 544.8345 592.1810 651.0267 698.1720 707.2611 730.2609 807.6148 847.7366 914.4994 922.7031 953.9523 981.3274 983.9927 1029.5806 1033.0677 1080.1825 1146.4642 1170.6586 1216.9322 1217.7875 1256.0391 1269.7816 1305.4599 1330.4877 1374.5532 1377.9679 1399.8942 1444.5178 1463.0420 1466.6695 1467.0100 1469.8674 1472.4105 1478.2780 1501.7823 1638.7266 1682.3360 2983.9785 2987.9101 2989.5515 2994.8560 3020.0573 3080.3774 3083.7178 3096.6001 3098.0876 3111.0324 3114.9601 3530.7655 3578.7562 3.8177 7.1103 4.1001 5.3767 3.5982 1.9491 1.3678 4.2521 1.0378 1.0619 5.3501 4.6390 3.6752 2.5762 2.7826 2.8441 3.0268 1.8499 4.2173 3.9255 1.1063 1.4626 7.5465 11.3855 5.5959 3.5720 4.2285 1.5984 1.6319 1.2029 2.7456 3.7133 1.4181 1.4282 2.0432 4.9669 2.2595 1.7612 1.1309 3.0131 3.0319 2.3856 1.5486 1.2304 1.2310 1.2188 1.0467 1.2010 1.0568 1.0855 1.1199 1.5648 1.0514 1.0629 9.1133 9.1370 1.0603 1.0360 1.0356 1.0362 1.0990 1.0994 1.0992 1.0992 1.1004 1.1005 1.0998 1.0644 1.0780 0.0003 0.0072 0.0104 0.0194 0.0221 0.0290 0.0254 0.0820 0.0346 0.0357 0.2016 0.2311 0.2008 0.1655 0.2638 0.3163 0.3391 0.2608 0.7039 0.6865 0.2286 0.3652 2.1673 3.3555 1.7582 1.3727 1.7904 0.7876 0.8186 0.6449 1.5578 2.1183 0.8857 0.8980 1.4046 3.8464 1.8244 1.5367 0.9881 2.8007 2.8802 2.3954 1.6152 1.3697 1.3772 1.4072 1.2868 1.5147 1.3395 1.3765 1.4255 1.9988 1.3537 1.4124 14.4192 15.2363 5.5626 5.4496 5.4535 5.4760 5.9060 6.1465 6.1584 6.2101 6.2229 6.2755 6.2873 7.8179 8.1346 0.2746 2.4206 8.3720 0.1703 0.0131 2.0242 1.3097 6.2099 0.0453 0.2224 3.6181 1.6262 12.4829 2.0010 0.0460 2.8939 5.9350 51.1860 3.1863 53.9343 45.4331 190.1272 1.9411 37.6160 14.1961 5.9105 30.1903 0.8298 1.0971 0.2496 66.0751 116.0940 0.0069 9.2113 242.4516 242.9594 181.9539 24.5559 4.3837 27.5247 19.8415 61.2126 27.4442 43.2737 41.0094 35.7351 0.8136 55.4259 1.7773 54.1802 81.9981 337.2384 4.3550 52.8107 233.2875 250.3606 34.6422 26.7111 10.0060 27.6904 6.6928 10.5278 17.9409 57.4370 31.9969 5.2235 16.7357 32.5246 82.7831 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 0.00 0.13 0.00 0.00 0.19 0.00 0.00 -0.21 0.00 0.00 0.04 0.09 -0.08 0.11 0.00 0.00 0.00 -0.09 0.08 0.11 0.00 0.00 -0.10 0.00 0.00 -0.24 0.00 0.00 0.05 0.10 -0.08 0.13 0.14 -0.13 0.05 0.09 -0.07 0.19 -0.06 0.05 -0.05 0.06 -0.05 -0.05 0.00 0.00 0.08 -0.10 0.08 0.13 -0.10 0.07 0.19 -0.14 0.13 0.05 0.00 0.00 -0.23 0.11 -0.16 -0.37 -0.12 0.17 -0.36 0.00 0.00 0.31 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.42 -0.01 0.00 -0.41 0.00 0.00 0.04 0.00 0.00 -0.03 -0.01 -0.13 0.05 0.00 0.00 -0.18 0.01 0.13 0.05 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.04 0.01 -0.14 0.16 -0.05 -0.23 0.00 -0.01 -0.10 0.04 0.00 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